FMO DATABASE

FMODB ID: 49Y5N

Calculation Name: 5L84-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5L84

Chain ID: A

ChEMBL ID:

UniProt ID: P96202

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	269
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3393993.78615
FMO2-HF: Nuclear repulsion	3293857.892964
FMO2-HF: Total energy	-100135.893186
FMO2-MP2: Total energy	-100428.675269

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:926:ASP)

Summations of interaction energy for fragment #1(A:926:ASP)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
195.113	197.783	-0.012	-1.279	-1.378	0.01

Interaction energy analysis for fragmet #1(A:926:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.916 / q_NPA : -0.946

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	928	HIS	0	-0.023	-0.023	3.786	-1.176	1.237	-0.012	-1.235	-1.165	0.010
4	A	929	PRO	0	0.005	-0.005	5.609	-0.705	-0.705	0.000	0.000	0.000	0.000
5	A	930	LEU	0	-0.008	-0.006	8.059	-2.845	-2.845	0.000	0.000	0.000	0.000
6	A	931	LEU	0	-0.004	0.025	9.688	-1.650	-1.650	0.000	0.000	0.000	0.000
7	A	932	GLY	0	0.010	0.012	8.232	-1.662	-1.662	0.000	0.000	0.000	0.000
8	A	933	VAL	0	-0.002	-0.004	7.494	1.009	1.009	0.000	0.000	0.000	0.000
9	A	934	GLY	0	0.049	0.015	9.066	-2.444	-2.444	0.000	0.000	0.000	0.000
10	A	935	VAL	0	-0.072	-0.038	12.431	0.336	0.336	0.000	0.000	0.000	0.000
11	A	936	THR	0	0.001	-0.007	15.383	-0.125	-0.125	0.000	0.000	0.000	0.000
12	A	937	ASP	-1	-0.825	-0.878	18.733	12.721	12.721	0.000	0.000	0.000	0.000
13	A	938	PRO	0	-0.006	-0.015	21.669	-0.300	-0.300	0.000	0.000	0.000	0.000
14	A	939	THR	0	-0.112	-0.064	24.288	-0.618	-0.618	0.000	0.000	0.000	0.000
15	A	940	ASN	0	-0.046	-0.015	25.560	-0.327	-0.327	0.000	0.000	0.000	0.000
16	A	941	GLY	0	0.022	0.011	23.826	0.313	0.313	0.000	0.000	0.000	0.000
17	A	942	THR	0	-0.020	-0.023	21.475	0.444	0.444	0.000	0.000	0.000	0.000
18	A	943	ARG	1	0.776	0.893	11.853	-21.673	-21.673	0.000	0.000	0.000	0.000
19	A	944	VAL	0	-0.001	-0.023	17.368	-0.465	-0.465	0.000	0.000	0.000	0.000
20	A	945	TRP	0	-0.039	-0.027	11.144	-0.564	-0.564	0.000	0.000	0.000	0.000
21	A	946	GLU	-1	-0.868	-0.925	12.539	17.579	17.579	0.000	0.000	0.000	0.000
22	A	947	SER	0	-0.020	-0.019	10.540	2.079	2.079	0.000	0.000	0.000	0.000
23	A	948	GLU	-1	-0.950	-0.973	11.265	21.595	21.595	0.000	0.000	0.000	0.000
24	A	949	LEU	0	-0.046	-0.027	12.363	1.286	1.286	0.000	0.000	0.000	0.000
25	A	950	ASP	-1	-0.756	-0.905	14.970	17.163	17.163	0.000	0.000	0.000	0.000
26	A	951	PRO	0	-0.016	-0.007	16.107	0.578	0.578	0.000	0.000	0.000	0.000
27	A	952	ASP	-1	-0.990	-0.982	16.377	19.398	19.398	0.000	0.000	0.000	0.000
28	A	953	LEU	0	0.018	0.016	10.108	1.374	1.374	0.000	0.000	0.000	0.000
29	A	954	LEU	0	-0.058	-0.038	9.205	-0.201	-0.201	0.000	0.000	0.000	0.000
30	A	955	TRP	0	0.029	-0.001	12.951	-1.475	-1.475	0.000	0.000	0.000	0.000
31	A	956	LEU	0	0.013	-0.010	14.604	-1.119	-1.119	0.000	0.000	0.000	0.000
32	A	957	ALA	0	0.009	0.014	17.987	-0.858	-0.858	0.000	0.000	0.000	0.000
33	A	958	ASP	-1	-0.834	-0.916	20.411	13.631	13.631	0.000	0.000	0.000	0.000
34	A	959	PHE	0	-0.036	-0.005	21.495	-0.652	-0.652	0.000	0.000	0.000	0.000
35	A	960	VAL	0	0.004	0.001	23.205	0.152	0.152	0.000	0.000	0.000	0.000
36	A	961	ILE	0	0.014	0.006	26.400	-0.387	-0.387	0.000	0.000	0.000	0.000
37	A	962	ASP	-1	-0.882	-0.938	29.333	9.597	9.597	0.000	0.000	0.000	0.000
38	A	963	ASP	-1	-0.953	-0.983	30.015	9.927	9.927	0.000	0.000	0.000	0.000
39	A	964	LEU	0	-0.075	-0.031	27.613	0.205	0.205	0.000	0.000	0.000	0.000
40	A	965	VAL	0	-0.002	0.005	20.968	0.034	0.034	0.000	0.000	0.000	0.000
41	A	966	VAL	0	-0.008	0.001	23.547	0.077	0.077	0.000	0.000	0.000	0.000
42	A	967	LEU	0	0.003	0.004	16.452	0.452	0.452	0.000	0.000	0.000	0.000
43	A	968	PRO	0	0.010	0.022	18.692	-0.550	-0.550	0.000	0.000	0.000	0.000
44	A	969	GLY	0	0.060	0.002	20.068	0.527	0.527	0.000	0.000	0.000	0.000
45	A	970	ALA	0	0.027	0.008	19.314	0.135	0.135	0.000	0.000	0.000	0.000
46	A	971	ALA	0	-0.009	-0.017	15.911	0.564	0.564	0.000	0.000	0.000	0.000
47	A	972	TYR	0	0.013	0.004	15.850	0.824	0.824	0.000	0.000	0.000	0.000
48	A	973	ALA	0	0.021	0.011	17.765	0.086	0.086	0.000	0.000	0.000	0.000
49	A	974	GLU	-1	-0.709	-0.845	10.502	22.999	22.999	0.000	0.000	0.000	0.000
50	A	975	ILE	0	-0.001	0.002	12.963	0.822	0.822	0.000	0.000	0.000	0.000
51	A	976	ALA	0	0.012	0.006	14.032	0.347	0.347	0.000	0.000	0.000	0.000
52	A	977	LEU	0	0.005	-0.003	14.470	-0.176	-0.176	0.000	0.000	0.000	0.000
53	A	978	ALA	0	-0.011	-0.005	9.787	0.235	0.235	0.000	0.000	0.000	0.000
54	A	979	ALA	0	0.006	0.005	11.338	0.912	0.912	0.000	0.000	0.000	0.000
55	A	980	ALA	0	0.015	-0.004	13.668	-0.139	-0.139	0.000	0.000	0.000	0.000
56	A	981	THR	0	-0.037	-0.040	10.980	-1.003	-1.003	0.000	0.000	0.000	0.000
57	A	982	ASP	-1	-0.785	-0.862	9.666	26.400	26.400	0.000	0.000	0.000	0.000
58	A	983	THR	0	-0.059	-0.022	11.775	-0.198	-0.198	0.000	0.000	0.000	0.000
59	A	984	PHE	0	-0.032	-0.026	15.273	-0.774	-0.774	0.000	0.000	0.000	0.000
60	A	985	ALA	0	-0.007	0.007	15.067	0.783	0.783	0.000	0.000	0.000	0.000
61	A	986	VAL	0	-0.040	-0.032	15.268	-1.102	-1.102	0.000	0.000	0.000	0.000
62	A	987	GLU	-1	-0.960	-0.973	15.876	14.894	14.894	0.000	0.000	0.000	0.000
63	A	988	GLN	0	-0.061	-0.043	16.640	-1.108	-1.108	0.000	0.000	0.000	0.000
64	A	989	ASP	-1	-0.919	-0.944	14.796	17.440	17.440	0.000	0.000	0.000	0.000
65	A	990	GLN	0	-0.031	-0.035	14.854	0.829	0.829	0.000	0.000	0.000	0.000
66	A	991	PRO	0	0.009	0.021	16.099	-0.805	-0.805	0.000	0.000	0.000	0.000
67	A	992	TRP	0	-0.016	-0.022	15.034	-1.174	-1.174	0.000	0.000	0.000	0.000
68	A	993	MET	0	-0.014	0.009	19.656	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	994	ILE	0	-0.013	-0.015	18.890	0.174	0.174	0.000	0.000	0.000	0.000
70	A	995	SER	0	-0.027	-0.007	22.674	-0.303	-0.303	0.000	0.000	0.000	0.000
71	A	996	GLU	-1	-0.840	-0.912	25.486	9.637	9.637	0.000	0.000	0.000	0.000
72	A	997	LEU	0	0.013	-0.002	21.034	0.627	0.627	0.000	0.000	0.000	0.000
73	A	998	ASP	-1	-0.851	-0.896	25.015	10.073	10.073	0.000	0.000	0.000	0.000
74	A	999	LEU	0	-0.034	-0.024	23.344	0.550	0.550	0.000	0.000	0.000	0.000
75	A	1000	ARG	1	0.847	0.934	26.541	-11.656	-11.656	0.000	0.000	0.000	0.000
76	A	1001	GLN	0	0.020	-0.012	27.095	-0.603	-0.603	0.000	0.000	0.000	0.000
77	A	1002	MET	0	0.029	0.036	25.682	0.490	0.490	0.000	0.000	0.000	0.000
78	A	1003	LEU	0	-0.033	-0.003	19.824	-0.169	-0.169	0.000	0.000	0.000	0.000
79	A	1004	HIS	0	0.047	0.010	23.234	0.484	0.484	0.000	0.000	0.000	0.000
80	A	1005	VAL	0	0.002	-0.004	18.561	0.201	0.201	0.000	0.000	0.000	0.000
81	A	1006	THR	0	-0.045	-0.010	21.533	-0.360	-0.360	0.000	0.000	0.000	0.000
82	A	1007	PRO	0	0.020	0.001	19.434	0.519	0.519	0.000	0.000	0.000	0.000
83	A	1008	GLY	0	-0.015	0.010	17.872	-0.763	-0.763	0.000	0.000	0.000	0.000
84	A	1009	THR	0	-0.047	-0.028	18.283	-0.801	-0.801	0.000	0.000	0.000	0.000
85	A	1010	VAL	0	-0.003	0.001	15.547	1.143	1.143	0.000	0.000	0.000	0.000
86	A	1011	LEU	0	-0.018	-0.015	14.951	-1.623	-1.623	0.000	0.000	0.000	0.000
87	A	1012	VAL	0	-0.033	-0.015	15.374	0.931	0.931	0.000	0.000	0.000	0.000
88	A	1013	THR	0	-0.003	-0.001	15.716	-1.178	-1.178	0.000	0.000	0.000	0.000
89	A	1014	THR	0	-0.010	-0.004	17.498	0.368	0.368	0.000	0.000	0.000	0.000
90	A	1015	LEU	0	0.013	0.013	17.000	-0.178	-0.178	0.000	0.000	0.000	0.000
91	A	1016	THR	0	-0.017	-0.012	20.000	-0.280	-0.280	0.000	0.000	0.000	0.000
92	A	1017	GLY	0	-0.015	-0.017	23.222	-0.303	-0.303	0.000	0.000	0.000	0.000
93	A	1018	ASP	-1	-0.858	-0.916	23.359	11.547	11.547	0.000	0.000	0.000	0.000
94	A	1019	GLU	-1	-0.903	-0.961	21.272	12.323	12.323	0.000	0.000	0.000	0.000
95	A	1020	GLN	0	-0.045	-0.030	22.393	0.238	0.238	0.000	0.000	0.000	0.000
96	A	1021	ARG	1	0.921	0.950	24.600	-10.620	-10.620	0.000	0.000	0.000	0.000
97	A	1022	CYS	0	-0.030	0.014	20.705	0.151	0.151	0.000	0.000	0.000	0.000
98	A	1023	GLN	0	0.016	0.007	23.154	-0.266	-0.266	0.000	0.000	0.000	0.000
99	A	1024	VAL	0	0.027	0.010	17.819	0.380	0.380	0.000	0.000	0.000	0.000
100	A	1025	GLU	-1	-0.867	-0.920	20.828	11.450	11.450	0.000	0.000	0.000	0.000
101	A	1026	ILE	0	0.043	0.031	17.780	0.615	0.615	0.000	0.000	0.000	0.000
102	A	1027	ARG	1	0.827	0.903	19.980	-14.233	-14.233	0.000	0.000	0.000	0.000
103	A	1028	THR	0	0.060	0.019	19.729	0.709	0.709	0.000	0.000	0.000	0.000
104	A	1029	ARG	1	0.784	0.872	17.276	-17.503	-17.503	0.000	0.000	0.000	0.000
105	A	1030	SER	0	-0.019	-0.010	21.870	0.096	0.096	0.000	0.000	0.000	0.000
106	A	1031	GLY	0	0.017	0.004	23.747	-0.451	-0.451	0.000	0.000	0.000	0.000
107	A	1032	SER	0	-0.002	-0.017	22.431	0.634	0.634	0.000	0.000	0.000	0.000
108	A	1033	SER	0	-0.056	-0.036	23.810	0.067	0.067	0.000	0.000	0.000	0.000
109	A	1034	GLY	0	0.042	0.036	25.492	-0.546	-0.546	0.000	0.000	0.000	0.000
110	A	1035	TRP	0	0.012	0.008	21.273	0.143	0.143	0.000	0.000	0.000	0.000
111	A	1036	THR	0	0.006	0.013	24.603	-0.692	-0.692	0.000	0.000	0.000	0.000
112	A	1037	THR	0	-0.037	-0.016	24.437	0.430	0.430	0.000	0.000	0.000	0.000
113	A	1038	HIS	0	0.001	0.003	22.243	-0.179	-0.179	0.000	0.000	0.000	0.000
114	A	1039	ALA	0	0.023	0.014	21.781	-0.317	-0.317	0.000	0.000	0.000	0.000
115	A	1040	THR	0	-0.031	-0.008	23.132	0.222	0.222	0.000	0.000	0.000	0.000
116	A	1041	ALA	0	0.018	0.017	21.007	-0.278	-0.278	0.000	0.000	0.000	0.000
117	A	1042	THR	0	-0.042	-0.008	23.150	0.116	0.116	0.000	0.000	0.000	0.000
118	A	1043	VAL	0	0.005	-0.001	18.629	-0.082	-0.082	0.000	0.000	0.000	0.000
119	A	1044	ALA	0	0.025	0.007	21.925	-0.285	-0.285	0.000	0.000	0.000	0.000
120	A	1045	ARG	1	0.884	0.956	20.609	-12.496	-12.496	0.000	0.000	0.000	0.000
121	A	1046	ALA	0	-0.013	0.000	21.603	-0.423	-0.423	0.000	0.000	0.000	0.000
122	A	1047	GLU	-1	-0.904	-0.955	23.600	9.734	9.734	0.000	0.000	0.000	0.000
123	A	1048	PRO	0	-0.022	-0.029	26.007	0.238	0.238	0.000	0.000	0.000	0.000
124	A	1049	LEU	0	-0.016	0.001	26.799	-0.264	-0.264	0.000	0.000	0.000	0.000
125	A	1050	ALA	0	-0.026	-0.004	28.479	-0.247	-0.247	0.000	0.000	0.000	0.000
126	A	1062	THR	0	0.024	0.015	44.941	0.019	0.019	0.000	0.000	0.000	0.000
127	A	1063	THR	0	-0.060	-0.049	45.886	-0.140	-0.140	0.000	0.000	0.000	0.000
128	A	1064	ALA	0	-0.020	0.011	47.242	0.040	0.040	0.000	0.000	0.000	0.000
129	A	1065	ASP	-1	-0.921	-0.989	42.557	7.070	7.070	0.000	0.000	0.000	0.000
130	A	1066	LEU	0	-0.018	-0.003	43.444	0.138	0.138	0.000	0.000	0.000	0.000
131	A	1067	GLU	-1	-0.866	-0.930	38.295	8.052	8.052	0.000	0.000	0.000	0.000
132	A	1068	ASP	-1	-0.877	-0.918	42.161	6.706	6.706	0.000	0.000	0.000	0.000
133	A	1069	GLN	0	-0.096	-0.073	38.958	0.314	0.314	0.000	0.000	0.000	0.000
134	A	1070	LEU	0	0.023	0.008	37.908	-0.147	-0.147	0.000	0.000	0.000	0.000
135	A	1071	ASP	-1	-0.829	-0.913	36.798	8.564	8.564	0.000	0.000	0.000	0.000
136	A	1072	PRO	0	-0.047	-0.027	31.986	0.039	0.039	0.000	0.000	0.000	0.000
137	A	1073	ASP	-1	-0.925	-0.968	33.037	9.675	9.675	0.000	0.000	0.000	0.000
138	A	1074	ASP	-1	-0.929	-0.957	34.953	7.772	7.772	0.000	0.000	0.000	0.000
139	A	1075	LEU	0	-0.063	-0.029	31.877	-0.068	-0.068	0.000	0.000	0.000	0.000
140	A	1076	TYR	0	-0.049	-0.055	27.078	0.079	0.079	0.000	0.000	0.000	0.000
141	A	1077	GLN	0	0.023	0.010	32.580	0.310	0.310	0.000	0.000	0.000	0.000
142	A	1078	ARG	1	0.889	0.956	35.753	-8.474	-8.474	0.000	0.000	0.000	0.000
143	A	1079	LEU	0	-0.057	-0.035	30.853	-0.115	-0.115	0.000	0.000	0.000	0.000
144	A	1080	ARG	1	0.931	0.980	29.188	-10.210	-10.210	0.000	0.000	0.000	0.000
145	A	1081	GLY	0	-0.061	-0.021	33.823	0.002	0.002	0.000	0.000	0.000	0.000
146	A	1082	ALA	0	-0.074	-0.041	35.753	-0.232	-0.232	0.000	0.000	0.000	0.000
147	A	1083	GLY	0	0.080	0.041	33.734	-0.029	-0.029	0.000	0.000	0.000	0.000
148	A	1084	GLN	0	-0.035	-0.020	27.075	0.500	0.500	0.000	0.000	0.000	0.000
149	A	1085	GLN	0	-0.010	0.000	28.327	-0.359	-0.359	0.000	0.000	0.000	0.000
150	A	1086	HIS	0	0.002	0.004	24.690	0.126	0.126	0.000	0.000	0.000	0.000
151	A	1087	GLY	0	0.020	0.016	24.620	-0.425	-0.425	0.000	0.000	0.000	0.000
152	A	1088	PRO	0	0.008	-0.017	23.136	0.084	0.084	0.000	0.000	0.000	0.000
153	A	1089	ALA	0	-0.082	-0.038	18.924	-0.028	-0.028	0.000	0.000	0.000	0.000
154	A	1090	PHE	0	0.000	-0.021	18.784	0.402	0.402	0.000	0.000	0.000	0.000
155	A	1091	GLN	0	0.001	0.022	22.652	-0.201	-0.201	0.000	0.000	0.000	0.000
156	A	1092	GLY	0	0.011	-0.010	24.053	-0.012	-0.012	0.000	0.000	0.000	0.000
157	A	1093	ILE	0	-0.018	-0.005	24.859	-0.164	-0.164	0.000	0.000	0.000	0.000
158	A	1094	VAL	0	-0.034	-0.020	28.225	-0.140	-0.140	0.000	0.000	0.000	0.000
159	A	1095	GLY	0	-0.001	-0.009	30.022	-0.319	-0.319	0.000	0.000	0.000	0.000
160	A	1096	LEU	0	0.000	0.013	32.183	0.275	0.275	0.000	0.000	0.000	0.000
161	A	1097	ALA	0	0.035	0.028	34.569	-0.229	-0.229	0.000	0.000	0.000	0.000
162	A	1098	VAL	0	0.019	0.013	36.762	0.210	0.210	0.000	0.000	0.000	0.000
163	A	1099	THR	0	-0.006	-0.003	39.270	-0.191	-0.191	0.000	0.000	0.000	0.000
164	A	1100	GLN	0	-0.005	-0.013	41.695	-0.152	-0.152	0.000	0.000	0.000	0.000
165	A	1101	ALA	0	-0.043	-0.025	42.422	-0.081	-0.081	0.000	0.000	0.000	0.000
166	A	1102	GLY	0	-0.008	0.006	41.523	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	1103	VAL	0	-0.017	-0.009	36.166	0.170	0.170	0.000	0.000	0.000	0.000
168	A	1104	ALA	0	0.045	0.043	34.300	-0.136	-0.136	0.000	0.000	0.000	0.000
169	A	1105	ARG	1	0.851	0.909	33.500	-8.040	-8.040	0.000	0.000	0.000	0.000
170	A	1106	ALA	0	0.065	0.031	30.065	-0.133	-0.133	0.000	0.000	0.000	0.000
171	A	1107	GLN	0	-0.054	-0.031	29.759	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	1108	VAL	0	0.009	-0.005	24.911	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	1109	ARG	1	0.940	0.971	23.596	-11.298	-11.298	0.000	0.000	0.000	0.000
174	A	1110	LEU	0	0.091	0.036	15.779	-0.039	-0.039	0.000	0.000	0.000	0.000
175	A	1111	PRO	0	-0.025	-0.004	20.348	0.209	0.209	0.000	0.000	0.000	0.000
176	A	1112	ALA	0	-0.011	-0.026	19.339	0.756	0.756	0.000	0.000	0.000	0.000
177	A	1113	SER	0	-0.020	-0.002	18.337	0.603	0.603	0.000	0.000	0.000	0.000
178	A	1114	ALA	0	0.083	0.041	16.114	0.541	0.541	0.000	0.000	0.000	0.000
179	A	1115	ARG	1	0.864	0.936	14.121	-15.234	-15.234	0.000	0.000	0.000	0.000
180	A	1116	THR	0	-0.021	-0.008	10.531	0.496	0.496	0.000	0.000	0.000	0.000
181	A	1117	GLY	0	0.059	0.028	7.805	-0.158	-0.158	0.000	0.000	0.000	0.000
182	A	1118	SER	0	-0.044	-0.018	8.312	1.003	1.003	0.000	0.000	0.000	0.000
183	A	1119	ARG	1	0.865	0.919	6.879	-35.067	-35.067	0.000	0.000	0.000	0.000
184	A	1120	GLU	-1	-0.821	-0.901	4.036	44.102	44.359	0.000	-0.044	-0.213	0.000
185	A	1121	PHE	0	-0.073	-0.029	5.998	-0.582	-0.582	0.000	0.000	0.000	0.000
186	A	1122	MET	0	-0.010	0.030	9.398	-0.261	-0.261	0.000	0.000	0.000	0.000
187	A	1123	LEU	0	-0.040	-0.033	11.905	-1.393	-1.393	0.000	0.000	0.000	0.000
188	A	1124	HIS	0	0.005	-0.009	13.351	-0.168	-0.168	0.000	0.000	0.000	0.000
189	A	1125	PRO	0	0.053	0.029	13.292	-1.169	-1.169	0.000	0.000	0.000	0.000
190	A	1126	VAL	0	0.007	0.012	16.016	-0.978	-0.978	0.000	0.000	0.000	0.000
191	A	1127	MET	0	-0.023	-0.007	17.444	-0.777	-0.777	0.000	0.000	0.000	0.000
192	A	1128	MET	0	0.029	0.018	18.630	-0.544	-0.544	0.000	0.000	0.000	0.000
193	A	1129	ASP	-1	-0.815	-0.909	20.318	12.188	12.188	0.000	0.000	0.000	0.000
194	A	1130	ILE	0	-0.007	-0.001	20.914	-0.665	-0.665	0.000	0.000	0.000	0.000
195	A	1131	ALA	0	-0.036	-0.019	23.308	-0.580	-0.580	0.000	0.000	0.000	0.000
196	A	1132	LEU	0	0.008	0.008	23.437	-0.556	-0.556	0.000	0.000	0.000	0.000
197	A	1133	GLN	0	-0.058	-0.015	24.467	-0.755	-0.755	0.000	0.000	0.000	0.000
198	A	1134	THR	0	-0.024	-0.020	28.259	-0.495	-0.495	0.000	0.000	0.000	0.000
199	A	1135	LEU	0	0.045	0.026	29.715	-0.384	-0.384	0.000	0.000	0.000	0.000
200	A	1136	GLY	0	-0.008	0.008	32.000	-0.300	-0.300	0.000	0.000	0.000	0.000
201	A	1137	ALA	0	-0.051	-0.045	33.801	-0.204	-0.204	0.000	0.000	0.000	0.000
202	A	1138	THR	0	-0.046	-0.021	35.114	-0.286	-0.286	0.000	0.000	0.000	0.000
203	A	1139	ARG	1	0.918	0.954	37.649	-6.948	-6.948	0.000	0.000	0.000	0.000
204	A	1140	THR	0	-0.039	-0.033	39.081	-0.181	-0.181	0.000	0.000	0.000	0.000
205	A	1141	ALA	0	0.024	0.019	36.354	-0.061	-0.061	0.000	0.000	0.000	0.000
206	A	1142	THR	0	-0.042	-0.028	38.350	0.029	0.029	0.000	0.000	0.000	0.000
207	A	1143	ASP	-1	-0.960	-0.973	40.388	6.908	6.908	0.000	0.000	0.000	0.000
208	A	1144	LEU	0	-0.082	-0.021	38.817	-0.123	-0.123	0.000	0.000	0.000	0.000
209	A	1145	ALA	0	-0.025	-0.008	39.500	-0.176	-0.176	0.000	0.000	0.000	0.000
210	A	1159	ALA	0	0.020	0.013	38.316	-0.072	-0.072	0.000	0.000	0.000	0.000
211	A	1160	LEU	0	-0.046	-0.019	31.837	-0.040	-0.040	0.000	0.000	0.000	0.000
212	A	1161	VAL	0	0.007	-0.023	33.706	-0.144	-0.144	0.000	0.000	0.000	0.000
213	A	1162	VAL	0	-0.014	0.008	29.022	0.229	0.229	0.000	0.000	0.000	0.000
214	A	1163	PRO	0	0.072	0.008	26.443	-0.237	-0.237	0.000	0.000	0.000	0.000
215	A	1164	VAL	0	-0.042	-0.020	28.524	0.209	0.209	0.000	0.000	0.000	0.000
216	A	1165	ARG	1	0.825	0.887	27.950	-9.740	-9.740	0.000	0.000	0.000	0.000
217	A	1166	PHE	0	-0.046	-0.017	23.115	-0.062	-0.062	0.000	0.000	0.000	0.000
218	A	1167	ALA	0	0.038	0.007	27.040	0.053	0.053	0.000	0.000	0.000	0.000
219	A	1168	GLY	0	0.019	0.031	26.967	-0.121	-0.121	0.000	0.000	0.000	0.000
220	A	1169	VAL	0	-0.033	-0.010	21.069	-0.048	-0.048	0.000	0.000	0.000	0.000
221	A	1170	HIS	1	0.802	0.873	22.684	-10.321	-10.321	0.000	0.000	0.000	0.000
222	A	1171	VAL	0	0.033	0.011	17.318	-0.106	-0.106	0.000	0.000	0.000	0.000
223	A	1172	TYR	0	-0.003	-0.008	20.558	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	1173	GLY	0	-0.005	-0.014	18.555	-0.181	-0.181	0.000	0.000	0.000	0.000
225	A	1174	ASP	-1	-0.803	-0.881	15.046	17.366	17.366	0.000	0.000	0.000	0.000
226	A	1175	ILE	0	0.025	0.007	16.567	-0.586	-0.586	0.000	0.000	0.000	0.000
227	A	1176	THR	0	-0.084	-0.060	14.827	-0.541	-0.541	0.000	0.000	0.000	0.000
228	A	1177	ARG	1	0.848	0.924	17.941	-13.979	-13.979	0.000	0.000	0.000	0.000
229	A	1178	GLY	0	0.003	-0.010	20.373	-0.666	-0.666	0.000	0.000	0.000	0.000
230	A	1179	VAL	0	-0.033	-0.020	22.967	0.105	0.105	0.000	0.000	0.000	0.000
231	A	1180	ARG	1	0.857	0.934	26.005	-9.444	-9.444	0.000	0.000	0.000	0.000
232	A	1181	ALA	0	0.033	0.031	26.653	0.165	0.165	0.000	0.000	0.000	0.000
233	A	1182	VAL	0	-0.051	-0.035	28.534	-0.337	-0.337	0.000	0.000	0.000	0.000
234	A	1183	GLY	0	0.072	0.045	31.220	0.168	0.168	0.000	0.000	0.000	0.000
235	A	1184	SER	0	-0.051	-0.027	32.335	-0.338	-0.338	0.000	0.000	0.000	0.000
236	A	1185	LEU	0	0.058	0.024	34.129	0.170	0.170	0.000	0.000	0.000	0.000
237	A	1186	ALA	0	0.001	0.028	36.564	-0.259	-0.259	0.000	0.000	0.000	0.000
238	A	1187	ALA	0	0.039	-0.004	38.933	0.133	0.133	0.000	0.000	0.000	0.000
239	A	1188	ALA	0	-0.021	0.007	40.542	-0.221	-0.221	0.000	0.000	0.000	0.000
240	A	1189	GLY	0	-0.046	-0.022	41.308	0.112	0.112	0.000	0.000	0.000	0.000
241	A	1190	ASP	-1	-0.874	-0.932	41.550	7.407	7.407	0.000	0.000	0.000	0.000
242	A	1191	ARG	1	0.856	0.929	37.266	-7.700	-7.700	0.000	0.000	0.000	0.000
243	A	1192	LEU	0	-0.001	0.003	36.448	-0.137	-0.137	0.000	0.000	0.000	0.000
244	A	1193	VAL	0	0.037	0.025	34.185	0.270	0.270	0.000	0.000	0.000	0.000
245	A	1194	GLY	0	-0.017	-0.023	33.187	-0.233	-0.233	0.000	0.000	0.000	0.000
246	A	1195	GLU	-1	-0.909	-0.936	30.908	8.935	8.935	0.000	0.000	0.000	0.000
247	A	1196	VAL	0	-0.015	-0.011	26.586	-0.145	-0.145	0.000	0.000	0.000	0.000
248	A	1197	VAL	0	0.003	0.009	27.574	0.223	0.223	0.000	0.000	0.000	0.000
249	A	1198	LEU	0	-0.011	0.004	21.726	-0.158	-0.158	0.000	0.000	0.000	0.000
250	A	1199	THR	0	0.029	0.018	25.330	0.056	0.056	0.000	0.000	0.000	0.000
251	A	1200	ASP	-1	-0.789	-0.900	23.810	11.421	11.421	0.000	0.000	0.000	0.000
252	A	1201	ALA	0	-0.010	-0.014	25.416	-0.417	-0.417	0.000	0.000	0.000	0.000
253	A	1202	ASN	0	-0.100	-0.044	26.864	-0.621	-0.621	0.000	0.000	0.000	0.000
254	A	1203	GLY	0	-0.002	0.000	29.249	-0.233	-0.233	0.000	0.000	0.000	0.000
255	A	1204	GLN	0	-0.034	-0.012	26.097	-0.315	-0.315	0.000	0.000	0.000	0.000
256	A	1205	PRO	0	0.025	0.006	26.061	0.357	0.357	0.000	0.000	0.000	0.000
257	A	1206	LEU	0	-0.074	-0.017	20.643	0.204	0.204	0.000	0.000	0.000	0.000
258	A	1207	LEU	0	0.012	-0.004	20.835	0.515	0.515	0.000	0.000	0.000	0.000
259	A	1208	VAL	0	-0.030	-0.006	22.961	-0.407	-0.407	0.000	0.000	0.000	0.000
260	A	1209	VAL	0	-0.018	-0.009	24.278	0.362	0.362	0.000	0.000	0.000	0.000
261	A	1210	ASP	-1	-0.782	-0.874	26.876	9.812	9.812	0.000	0.000	0.000	0.000
262	A	1211	GLU	-1	-0.942	-0.961	29.419	8.783	8.783	0.000	0.000	0.000	0.000
263	A	1212	VAL	0	-0.028	-0.037	27.794	0.488	0.488	0.000	0.000	0.000	0.000
264	A	1213	GLU	-1	-0.902	-0.944	30.167	8.549	8.549	0.000	0.000	0.000	0.000
265	A	1214	MET	0	-0.057	-0.030	30.743	0.450	0.450	0.000	0.000	0.000	0.000
266	A	1215	ALA	0	0.014	0.001	33.150	-0.309	-0.309	0.000	0.000	0.000	0.000
267	A	1216	VAL	0	-0.018	-0.007	34.101	0.183	0.183	0.000	0.000	0.000	0.000
268	A	1217	LEU	0	-0.013	-0.008	31.335	0.068	0.068	0.000	0.000	0.000	0.000
269	A	1218	GLY	0	-0.022	0.002	35.416	-0.160	-0.160	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:926:ASP)